Nickel Decorated Single-Wall Carbon Nanotube as CO Sensor

Abstract

Based on spin-polarized d. functional theory (DFT) calcns., the interaction between nickel cluster decorated single-wall carbon nanotube (CNT) and CO mol. has been investigated. DFT calcns. are performed with generalized gradient approxn. (GGA) using Perdew-Burke-Ernzerhof (PBE) functional. Interaction of CNT and cluster induces spin polarization in the CNT. Nickel decorated CNT has a large magnetic moment of 4.00 μB which decreases to 0.10 μB when CO mol. is absorbed to it. Such a drastic redn. in magnetization may be detected by SQUID magnetometer. Hence by measuring magnetization change, CNT-cluster system may be used as gas detectors. The charge transfer between the systems has been discussed through Mulliken charge anal. for different orientations of the adsorbed CO mol. We obsd. that CNT-cluster system acts as electron donor and CO mol. acts as electron acceptor in this study. [on SciFinder(R)]